Compound Detail
CHEMBL3896992
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Basic Information
| ChEMBL ID | CHEMBL3896992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDEIFUOYHWEWSS-DJKKODMXSA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
357.8
MW (Da)
4.61
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.54 | 7.5233 | 29.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.15 | 5.3433 | 713.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 22.75 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant human DHODH by DCIP-based assay | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 29.2 | nM | 7.54 | Inhibition of DHOH (unknown origin) | 38685143 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 32.2 | nM | 7.49 | Inhibition of human DHODH (M30 to R360 residues) by DCIP dye based analysis | 35151222 |
| NON-PROTEIN TARGET | IC50 | = | 713.0 | nM | 6.15 | Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati... | - |
| NON-PROTEIN TARGET | IC50 | = | 3414.0 | nM | 5.47 | Cytotoxicity against human BxPC3 cells assessed as decrease in cell proliferatio... | - |
| NON-PROTEIN TARGET | IC50 | = | 39098.0 | nM | 4.41 | Cytotoxicity against human WI38 cells assessed as decrease in cell proliferation... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00179C | NON-PROTEIN TARGET | 3 |
| - | 10.1039/C6MD00179C | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| - | 10.1039/C6MD00179C | HCT-116 | 1 |
| - | 10.1039/C6MD00179C | BXPC-3 | 1 |
| 35151222 | 10.1016/j.ejmech.2022.114176 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 38685143 | 10.1016/j.ejmech.2024.116442 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 38685143 | 10.1016/j.ejmech.2024.116442 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine